1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 398853
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: c1(C(=O)N2CCN(c3c4c(ncn3)CCNCC4)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H20N8O/c24-15(13-18-10-20-21-13)23-7-5-22(6-8-23)14-11-1-3-16-4-2-12(11)17-9-19-14/h9-10,16H,1-8H2,(H,18,20,21)
• InChIKey: IEVOCRZJBVJOHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 4-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• Acid pKa: 8.203936
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.3753438
• LogD (pH = 7.4): -2.1761026
• Log P: -1.4532719
• 摩尔折射率: 91.7134 cm^3
• 极化性: 32.7602 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.53
• LOG S: -0.74
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 2